Comparison of thermal and mechanical properties of γ′-Pt₃Al and γ′-Ni₃Al phases: A first principles study

Abstract

High-temperature Ni-based alloys are widely used in the aerospace field due to their excellent properties, but the shortcomings of brittle fracture at the grain boundaries and poor plasticity at room temperature also limit their development to a certain extent. Researchers found that there are γ′ precipitation phases similar to Ni₃Al in Pt-Al based alloys. In this paper, the CASTEP code of Materials Studio software package is used to simulate the thermal and mechanical properties of γ′-Pt₃Al phase and γ′-Ni₃Al phase. By comparing the performance characteristics of the electronic structure, mechanical properties and point defect structure of the two, it is found that the stability, elastic deformation resistance and high temperature creep resistance of the γ′-Pt₃Al phase are better than those of the γ′-Ni₃Al phase. This will provide theoretical guidance for promoting the development of Pt-Al-based high-temperature materials.

Keywords

first-principles study / superalloy / γ′-Pt₃Al / electronic properties / mechanical-properties

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